Information card for entry 8105132

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: O(c1nc(nc(OCC#C)n1)c1ccccc1)CC#C
• Title of publication: The crystal structure of 2-phenyl-4,6-bis(prop-2-yn-1-yloxy)-1,3,5-triazine, C15H11N3O2
• Authors of publication: Li, Jin; Chen, Yan; Wu, Ziqing; Liu, Yali; Yin, Dachuan; Zuo, Zhenyu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 433 - 435
• a: 8.468 ± 0.0005 Å
• b: 9.7578 ± 0.0005 Å
• c: 10.2101 ± 0.0006 Å
• α: 104.578 ± 0.005°
• β: 111.882 ± 0.006°
• γ: 106.589 ± 0.005°
• Cell volume: 686.77 ± 0.09 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No